7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one

C25H34O5 — CID 54370858

IUPAC7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1ccc2c(OC(C)C)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C25H34O5/c1-16(2)9-8-10-19(7)13-14-27-20-11-12-21-22(15-20)30-25(26)24(29-18(5)6)23(21)28-17(3)4/h9,11-13,15,17-18H,8,10,14H2,1-7H3
InChIKeyUTBZPEJPHGOBQL-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.44
Rot. Bonds10

About 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one

7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one (PubChem CID 54370858) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
PubChem CID54370858
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1ccc2c(OC(C)C)c(OC(C)C)c(=O)oc2c1
InChIInChI=1S/C25H34O5/c1-16(2)9-8-10-19(7)13-14-27-20-11-12-21-22(15-20)30-25(26)24(29-18(5)6)23(21)28-17(3)4/h9,11-13,15,17-18H,8,10,14H2,1-7H3
InChIKeyUTBZPEJPHGOBQL-UHFFFAOYSA-N
XLogP6.44
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929034
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558

Frequently Asked Questions

What is the IUPAC name of 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one?
The IUPAC name of 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one (CID 54370858) is 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one.
What is the SMILES notation for 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one?
The canonical SMILES for 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one is CC(C)=CCCC(C)=CCOc1ccc2c(OC(C)C)c(OC(C)C)c(=O)oc2c1.
What is the InChIKey of 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one?
The InChIKey is UTBZPEJPHGOBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-16(2)9-8-10-19(7)13-14-27-20-11-12-21-22(15-20)30-25(26)24(29-18(5)6)23(21)28-17(3)4/h9,11-13,15,17-18H,8,10,14H2,1-7H3.
What are the key properties of 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one?
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one has a molecular weight of 414.54 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one is sourced from PubChem (CID 54370858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).